GENERAL INFO

Title: 000094766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1152.85285612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2957 2.0997 -0.4930 3.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3797 -157.7487 -152.6454 -0.3853 1.1522 1.6729

JOB |

Energies

Energy Value Units
SCF Done: -1152.85284676 Eh
Zero-point correction 0.399255 Eh
Thermal correction to Energy 0.422769 Eh
Thermal correction to Enthalpy 0.423713 Eh
Thermal correction to Gibbs Free Energy 0.345971 Eh
Sum of electronic and zero-point Energies -1152.453592 Eh
Sum of electronic and thermal Energies -1152.430078 Eh
Sum of electronic and thermal Enthalpies -1152.429134 Eh
Sum of electronic and thermal Free Energies -1152.506875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4482 2.7163 0.6666 3.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2896 -156.6988 -152.8804 -3.0057 0.2843 -2.1253

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